Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms

摘要: The encapsulation of metal atoms within Si-based cage clusters leads to stable metal-encapsulated Si (Si-cc). present work investigates the effect transition (TMAs). We show that filling factor d-band TMA is dominant determining structural configuration Si-cc. This results in a contrasting bonding and magnetic behaviour endohedral Ni V atoms. size encapsulated atom found play minor role. Both were stabilize More significantly, we both V, form one-dimensional chains, can nanotubes encapsulating or chain. Our also these have small conduction gaps become metallic at infinite length.